(dodecylsulfanyl)carbonitrile

• ChemBase ID: 301971
• Molecular Formular: C13H25NS
• Molecular Mass: 227.4093
• Monoisotopic Mass: 227.17077081
• SMILES: CCCCCCCCCCCCSC#N
• Canonical SMILES: CCCCCCCCCCCCSC#N
• InChI: InChI=1S/C13H25NS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h2-12H2,1H3
• InChIKey: RYZZMYXTNUJGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dodecylsulfanyl)carbonitrile
• IUPAC Traditional name: thiocyanic acid, dodecyl ester
• Synonyms: Lauryl thiocyanate; n-Dodecyl thiocyanate; 正十二烷基硫氰酸酯

Database IDs

• CAS Number: 765-15-1
• MDL Number: MFCD00019773
• Beilstein Number: 1770396

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6694326
• LogD (pH = 7.4): 5.6694326
• Log P: 5.6694326
• Molar Refractivity: 70.729 cm^3
• Polarizability: 27.642107 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 180°C/18mm
• Density: 0.896
• Refractive Index: 1.4680

Safety Information

• RTECS: XK9625000
• European Hazard Symbols: X
• Risk Statements: 22-32-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P501A

Product Information

• Purity: 97%